(2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H37BrO9 — CID 70355827

IUPAC(2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@]12CC[C@@]3(Br)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H37BrO9/c1-25-9-10-27(28)16(4-3-13-11-14(29)7-8-26(13,27)2)15(25)5-6-17(25)18(30)12-36-24-21(33)19(31)20(32)22(37-24)23(34)35/h11,15-17,19-22,24,31-33H,3-10,12H2,1-2H3,(H,34,35)/t15-,16-,17+,19-,20-,21+,22-,24?,25-,26-,27+/m0/s1
InChIKeyWHXVHUDAMSIJGS-NVRWCUHHSA-N
MW585.49 g/mol
LogP2.13
Rot. Bonds5

About (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 70355827) has the molecular formula C27H37BrO9 and a molecular weight of 585.49 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID70355827
Molecular FormulaC27H37BrO9
Molecular Weight585.49 g/mol
Exact Mass584.16
IUPAC Name(2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@]12CC[C@@]3(Br)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H37BrO9/c1-25-9-10-27(28)16(4-3-13-11-14(29)7-8-26(13,27)2)15(25)5-6-17(25)18(30)12-36-24-21(33)19(31)20(32)22(37-24)23(34)35/h11,15-17,19-22,24,31-33H,3-10,12H2,1-2H3,(H,34,35)/t15-,16-,17+,19-,20-,21+,22-,24?,25-,26-,27+/m0/s1
InChIKeyWHXVHUDAMSIJGS-NVRWCUHHSA-N
XLogP2.13
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.49
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 70355827) is (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@]12CC[C@@]3(Br)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is WHXVHUDAMSIJGS-NVRWCUHHSA-N. The full InChI is InChI=1S/C27H37BrO9/c1-25-9-10-27(28)16(4-3-13-11-14(29)7-8-26(13,27)2)15(25)5-6-17(25)18(30)12-36-24-21(33)19(31)20(32)22(37-24)23(34)35/h11,15-17,19-22,24,31-33H,3-10,12H2,1-2H3,(H,34,35)/t15-,16-,17+,19-,20-,21+,22-,24?,25-,26-,27+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 585.49 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 70355827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).